Polyelectrolyte brush bilayers at thermal equilibrium: Density functional theory and molecular dynamic simulations

Abstract

In this article, the equilibrium properties of Polyelectrolyte brush bilayers is studied. The density functional theory framework as well as the benchmark molecular dynamic simulations are employed to indicate the correct equation of state. Both techniques turn out that the equation of state neutral polymer brush bilayers scales with the wall distance as 𝐷 −4 . Additionally, it turns out that the electrostatic interactions does not change the universal power laws. The only difference is that the charged systems posses larger pressure due to stored electrostatic energy. Studying Polyelectrolyte brush bilayers is important because it exists widely in nature, biology and industry. In biology, they could be found in mammalian synivial joints as well as in the cellular structures.